Table A1.

O-PLS-DA model performance and validation statistics

Model	Q2	RMSEP	AUC	Sensitivity	Specificity
Training data	0.691 ± 0.05*	0.341 ± 0.06*	0.844 ± 0.09*	0.902 ± 0.08**	0.786 ± 0.17*
Test data	0.652	0.277	0.944	1	0.889

Q², cross-validated fit to the training data; RMSEP, root mean squared error of prediction; AUC, area under the receiver operator characteristic curve.

^*Performance worse than only 5% of all permuted models.

^**Performance worse than only 10% of all permuted models.